ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C31H40N4O6 — CID 6478295

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C31H40N4O6/c1-4-41-28(37)18-16-24(15-17-27(32)36)33-30(39)26(20-22-11-7-5-8-12-22)35-31(40)25(19-21(2)3)34-29(38)23-13-9-6-10-14-23/h5-14,16,18,21,24-26H,4,15,17,19-20H2,1-3H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,40)/b18-16+/t24-,25-,26-/m0/s1
InChIKeyIINMNDKWYLAFIQ-HPZDBFTFSA-N
MW564.68 g/mol
LogP2.43
Rot. Bonds16

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478295) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6478295
Molecular FormulaC31H40N4O6
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C31H40N4O6/c1-4-41-28(37)18-16-24(15-17-27(32)36)33-30(39)26(20-22-11-7-5-8-12-22)35-31(40)25(19-21(2)3)34-29(38)23-13-9-6-10-14-23/h5-14,16,18,21,24-26H,4,15,17,19-20H2,1-3H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,40)/b18-16+/t24-,25-,26-/m0/s1
InChIKeyIINMNDKWYLAFIQ-HPZDBFTFSA-N
XLogP2.43
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6478295) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is IINMNDKWYLAFIQ-HPZDBFTFSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-4-41-28(37)18-16-24(15-17-27(32)36)33-30(39)26(20-22-11-7-5-8-12-22)35-31(40)25(19-21(2)3)34-29(38)23-13-9-6-10-14-23/h5-14,16,18,21,24-26H,4,15,17,19-20H2,1-3H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,40)/b18-16+/t24-,25-,26-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 564.68 g/mol, XLogP of 2.43, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).